*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 scf.Mixing.History 7 scf.Mixing.StartPulay 6 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.10000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.5201703352999 (Hartree) NormRD= 0.0031951945747 SCF= 2 Eeigen=-40.6473939341450 (Hartree) NormRD= 0.0014041180225 SCF= 3 Eeigen=-40.6473071511842 (Hartree) NormRD= 0.0013988931835 SCF= 4 Eeigen=-40.6375981023964 (Hartree) NormRD= 0.0008758011771 SCF= 5 Eeigen=-40.6302841982167 (Hartree) NormRD= 0.0005485905229 SCF= 6 Eeigen=-40.6246937988629 (Hartree) NormRD= 0.0003437639199 SCF= 7 Eeigen=-40.6203778560864 (Hartree) NormRD= 0.0002154760413 SCF= 8 Eeigen=-40.6170177308403 (Hartree) NormRD= 0.0001350950215 SCF= 9 Eeigen=-40.6143852991677 (Hartree) NormRD= 0.0000847159799 SCF= 10 Eeigen=-40.6123134390388 (Hartree) NormRD= 0.0000531332856 SCF= 11 Eeigen=-40.6106773057642 (Hartree) NormRD= 0.0000333301113 SCF= 12 Eeigen=-40.6093821428951 (Hartree) NormRD= 0.0000209102163 SCF= 13 Eeigen=-40.6083553922926 (Hartree) NormRD= 0.0000131206692 SCF= 14 Eeigen=-40.6075401576829 (Hartree) NormRD= 0.0000082340611 SCF= 15 Eeigen=-40.6068923221155 (Hartree) NormRD= 0.0000051681162 SCF= 16 Eeigen=-40.6063772095027 (Hartree) NormRD= 0.0000032442215 SCF= 17 Eeigen=-40.6059674609908 (Hartree) NormRD= 0.0000020368030 SCF= 18 Eeigen=-40.6056414321285 (Hartree) NormRD= 0.0000012789348 SCF= 19 Eeigen=-40.6053819661596 (Hartree) NormRD= 0.0000008031732 SCF= 20 Eeigen=-40.6051754450102 (Hartree) NormRD= 0.0000005044664 SCF= 21 Eeigen=-40.6050110491336 (Hartree) NormRD= 0.0000003168971 SCF= 22 Eeigen=-40.6048801767395 (Hartree) NormRD= 0.0000001990986 SCF= 23 Eeigen=-40.6047759861585 (Hartree) NormRD= 0.0000001251073 SCF= 24 Eeigen=-40.6046930339980 (Hartree) NormRD= 0.0000000786253 SCF= 25 Eeigen=-40.6046269884961 (Hartree) NormRD= 0.0000000494207 SCF= 26 Eeigen=-40.6045744020389 (Hartree) NormRD= 0.0000000310686 SCF= 27 Eeigen=-40.6045325304530 (Hartree) NormRD= 0.0000000195345 SCF= 28 Eeigen=-40.6044991893476 (Hartree) NormRD= 0.0000000122843 SCF= 29 Eeigen=-40.6044726398521 (Hartree) NormRD= 0.0000000077263 SCF= 30 Eeigen=-40.6044514977074 (Hartree) NormRD= 0.0000000048602 SCF= 31 Eeigen=-40.6044346609221 (Hartree) NormRD= 0.0000000030579 SCF= 32 Eeigen=-40.6044212521945 (Hartree) NormRD= 0.0000000019242 SCF= 33 Eeigen=-40.6044105730842 (Hartree) NormRD= 0.0000000012110 SCF= 34 Eeigen=-40.6044020675324 (Hartree) NormRD= 0.0000000007623 SCF= 35 Eeigen=-40.6043952928234 (Hartree) NormRD= 0.0000000004799 SCF= 36 Eeigen=-40.6043911792178 (Hartree) NormRD= 0.0000000003407 SCF= 37 Eeigen=-40.6043895111406 (Hartree) NormRD= 0.0000000002912 SCF= 38 Eeigen=-40.6043889850622 (Hartree) NormRD= 0.0000000002764 SCF= 39 Eeigen=-40.6043888357472 (Hartree) NormRD= 0.0000000002723 SCF= 40 Eeigen=-40.6043887947786 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7760909753247 n= 2 l= 0 -0.8663415482538 n= 2 l= 1 -0.3298809369054 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.6043887947786 Ekin = 74.2497710786143 EHart = 36.4426462418260 Exc = -7.7842444515556 Eec = -177.4796519422400 Etot = Ekin + EHart + Exc + Eec Etot = -74.5714790733553 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.86340709175854 l mu 0 1 0.18064167101240 l mu 0 2 0.99771127075326 l mu 0 3 2.24398711318347 l mu 0 4 3.88091037150385 l mu 1 0 -0.32807567465779 l mu 1 1 0.31781629370292 l mu 1 2 1.13827796948184 l mu 1 3 2.36169235579109 l mu 1 4 3.97893604155367 l mu 2 0 0.42236958051784 l mu 2 1 1.14114676209366 l mu 2 2 2.20135183040323 l mu 2 3 3.61733576816013 l mu 2 4 5.39560893441629 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5